1-(cyclopropylmethyl)-8-(dimethylamino)-3-[4-methyl-6-(trifluoromethyl)-3-pyridinyl]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one

C27H33F3N4O — CID 130201356

IUPAC1-(cyclopropylmethyl)-8-(dimethylamino)-3-[4-methyl-6-(trifluoromethyl)-3-pyridinyl]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one
SMILESCc1cc(C(F)(F)F)ncc1N1CC2(CCC(c3ccccc3)(N(C)C)CC2)N(CC2CC2)C1=O
InChIInChI=1S/C27H33F3N4O/c1-19-15-23(27(28,29)30)31-16-22(19)33-18-25(34(24(33)35)17-20-9-10-20)11-13-26(14-12-25,32(2)3)21-7-5-4-6-8-21/h4-8,15-16,20H,9-14,17-18H2,1-3H3
InChIKeyZMJROBJQRUWCEL-UHFFFAOYSA-N
MW486.58 g/mol
LogP5.83
Rot. Bonds5

About 1-(cyclopropylmethyl)-8-(dimethylamino)-3-[4-methyl-6-(trifluoromethyl)-3-pyridinyl]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one

1-(cyclopropylmethyl)-8-(dimethylamino)-3-[4-methyl-6-(trifluoromethyl)-3-pyridinyl]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one (PubChem CID 130201356) has the molecular formula C27H33F3N4O and a molecular weight of 486.58 g/mol. Its IUPAC name is 1-(cyclopropylmethyl)-8-(dimethylamino)-3-[4-methyl-6-(trifluoromethyl)-3-pyridinyl]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one.

Molecular Properties

Compound Name1-(cyclopropylmethyl)-8-(dimethylamino)-3-[4-methyl-6-(trifluoromethyl)-3-pyridinyl]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one
PubChem CID130201356
Molecular FormulaC27H33F3N4O
Molecular Weight486.58 g/mol
Exact Mass486.26
IUPAC Name1-(cyclopropylmethyl)-8-(dimethylamino)-3-[4-methyl-6-(trifluoromethyl)-3-pyridinyl]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one
SMILESCc1cc(C(F)(F)F)ncc1N1CC2(CCC(c3ccccc3)(N(C)C)CC2)N(CC2CC2)C1=O
InChIInChI=1S/C27H33F3N4O/c1-19-15-23(27(28,29)30)31-16-22(19)33-18-25(34(24(33)35)17-20-9-10-20)11-13-26(14-12-25,32(2)3)21-7-5-4-6-8-21/h4-8,15-16,20H,9-14,17-18H2,1-3H3
InChIKeyZMJROBJQRUWCEL-UHFFFAOYSA-N
XLogP5.83
TPSA39.68 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.58
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(cyclopropylmethyl)-8-(dimethylamino)-3-[4-methyl-6-(trifluoromethyl)-3-pyridinyl]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one?
The IUPAC name of 1-(cyclopropylmethyl)-8-(dimethylamino)-3-[4-methyl-6-(trifluoromethyl)-3-pyridinyl]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one (CID 130201356) is 1-(cyclopropylmethyl)-8-(dimethylamino)-3-[4-methyl-6-(trifluoromethyl)-3-pyridinyl]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one.
What is the SMILES notation for 1-(cyclopropylmethyl)-8-(dimethylamino)-3-[4-methyl-6-(trifluoromethyl)-3-pyridinyl]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one?
The canonical SMILES for 1-(cyclopropylmethyl)-8-(dimethylamino)-3-[4-methyl-6-(trifluoromethyl)-3-pyridinyl]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one is Cc1cc(C(F)(F)F)ncc1N1CC2(CCC(c3ccccc3)(N(C)C)CC2)N(CC2CC2)C1=O.
What is the InChIKey of 1-(cyclopropylmethyl)-8-(dimethylamino)-3-[4-methyl-6-(trifluoromethyl)-3-pyridinyl]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one?
The InChIKey is ZMJROBJQRUWCEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33F3N4O/c1-19-15-23(27(28,29)30)31-16-22(19)33-18-25(34(24(33)35)17-20-9-10-20)11-13-26(14-12-25,32(2)3)21-7-5-4-6-8-21/h4-8,15-16,20H,9-14,17-18H2,1-3H3.
What are the key properties of 1-(cyclopropylmethyl)-8-(dimethylamino)-3-[4-methyl-6-(trifluoromethyl)-3-pyridinyl]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one?
1-(cyclopropylmethyl)-8-(dimethylamino)-3-[4-methyl-6-(trifluoromethyl)-3-pyridinyl]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one has a molecular weight of 486.58 g/mol, XLogP of 5.83, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclopropylmethyl)-8-(dimethylamino)-3-[4-methyl-6-(trifluoromethyl)-3-pyridinyl]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one is sourced from PubChem (CID 130201356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).